Mu-conotoxin

Structural Information

Molecular Formula

C₉₂H₁₃₉N₃₅O₂₈S₆

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@H](NC2=O)C(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)NC(=O)CNC(=O)C5CCC(=O)N5)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC6=CNC=N6)CC(=O)O)CCCNC(=N)N)CC7=CNC8=CC=CC=C87)CCCCN)CO)CO)CCCCN)CC(=O)N)CCCNC(=N)N

InChI

InChI=1S/C92H139N35O28S6/c1-43-73(138)113-50(15-8-22-102-91(97)98)79(144)124-64-41-161-160-40-63-88(153)119-55(27-66(95)130)76(141)107-33-70(134)127-24-10-17-65(127)90(155)116-48(13-4-6-20-93)74(139)105-31-68(132)111-60(37-157-156-36-59(72(96)137)123-89(64)154)85(150)122-58(35-129)84(149)121-57(34-128)83(148)114-49(14-5-7-21-94)77(142)117-53(25-44-29-104-47-12-3-2-11-46(44)47)81(146)125-62(39-159-158-38-61(86(151)126-63)112-69(133)32-106-75(140)52-18-19-67(131)110-52)87(152)115-51(16-9-23-103-92(99)100)78(143)120-56(28-71(135)136)82(147)118-54(80(145)109-43)26-45-30-101-42-108-45/h2-3,11-12,29-30,42-43,48-65,104,128-129H,4-10,13-28,31-41,93-94H2,1H3,(H2,95,130)(H2,96,137)(H,101,108)(H,105,139)(H,106,140)(H,107,141)(H,109,145)(H,110,131)(H,111,132)(H,112,133)(H,113,138)(H,114,148)(H,115,152)(H,116,155)(H,117,142)(H,118,147)(H,119,153)(H,120,143)(H,121,149)(H,122,150)(H,123,154)(H,124,144)(H,125,146)(H,126,151)(H,135,136)(H4,97,98,102)(H4,99,100,103)/t43-,48-,49-,50-,51-,52?,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

InChIKey

PQKXBHZHSUVYIL-LRLQDVBNSA-N

Compound name

2-[(1R,4S,7S,10S,13S,16R,19S,22S,25S,28S,31S,34R,39R,42S,51S,54S,64R,69R)-10,54-bis(4-aminobutyl)-42-(2-amino-2-oxoethyl)-19,31-bis(3-carbamimidamidopropyl)-64-carbamoyl-4,7-bis(hydroxymethyl)-25-(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-28-methyl-2,5,8,11,14,17,20,23,26,29,32,40,43,46,52,55,58,66,68-nonadecaoxo-69-[[2-[(5-oxopyrrolidine-2-carbonyl)amino]acetyl]amino]-36,37,61,62,71,72-hexathia-3,6,9,12,15,18,21,24,27,30,33,41,44,47,53,56,59,65,67-nonadecazatetracyclo[32.25.7.716,39.047,51]triheptacontan-22-yl]acetic acid

Related CIDs

• CID 175675721